3-chloro-5-(3-cyclopropylsulfonylphenyl)-8-methyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide

C28H29ClN4O3S — CID 25017783

IUPAC3-chloro-5-(3-cyclopropylsulfonylphenyl)-8-methyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide
SMILESCc1c(C(=O)NC2CCN(C)CC2)cc(-c2cccc(S(=O)(=O)C3CC3)c2)c2c1[nH]c1ncc(Cl)cc12
InChIInChI=1S/C28H29ClN4O3S/c1-16-22(28(34)31-19-8-10-33(2)11-9-19)14-23(25-24-13-18(29)15-30-27(24)32-26(16)25)17-4-3-5-21(12-17)37(35,36)20-6-7-20/h3-5,12-15,19-20H,6-11H2,1-2H3,(H,30,32)(H,31,34)
InChIKeyNPOPXOBRQAOSDN-UHFFFAOYSA-N
MW537.09 g/mol
LogP5.11
Rot. Bonds5

About 3-chloro-5-(3-cyclopropylsulfonylphenyl)-8-methyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide

3-chloro-5-(3-cyclopropylsulfonylphenyl)-8-methyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide (PubChem CID 25017783) has the molecular formula C28H29ClN4O3S and a molecular weight of 537.09 g/mol. Its IUPAC name is 3-chloro-5-(3-cyclopropylsulfonylphenyl)-8-methyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide.

Molecular Properties

Compound Name3-chloro-5-(3-cyclopropylsulfonylphenyl)-8-methyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide
PubChem CID25017783
Molecular FormulaC28H29ClN4O3S
Molecular Weight537.09 g/mol
Exact Mass536.16
IUPAC Name3-chloro-5-(3-cyclopropylsulfonylphenyl)-8-methyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide
SMILESCc1c(C(=O)NC2CCN(C)CC2)cc(-c2cccc(S(=O)(=O)C3CC3)c2)c2c1[nH]c1ncc(Cl)cc12
InChIInChI=1S/C28H29ClN4O3S/c1-16-22(28(34)31-19-8-10-33(2)11-9-19)14-23(25-24-13-18(29)15-30-27(24)32-26(16)25)17-4-3-5-21(12-17)37(35,36)20-6-7-20/h3-5,12-15,19-20H,6-11H2,1-2H3,(H,30,32)(H,31,34)
InChIKeyNPOPXOBRQAOSDN-UHFFFAOYSA-N
XLogP5.11
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.09
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(3-cyclopropylsulfonylphenyl)-8-methyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide?
The IUPAC name of 3-chloro-5-(3-cyclopropylsulfonylphenyl)-8-methyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide (CID 25017783) is 3-chloro-5-(3-cyclopropylsulfonylphenyl)-8-methyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide.
What is the SMILES notation for 3-chloro-5-(3-cyclopropylsulfonylphenyl)-8-methyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide?
The canonical SMILES for 3-chloro-5-(3-cyclopropylsulfonylphenyl)-8-methyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide is Cc1c(C(=O)NC2CCN(C)CC2)cc(-c2cccc(S(=O)(=O)C3CC3)c2)c2c1[nH]c1ncc(Cl)cc12.
What is the InChIKey of 3-chloro-5-(3-cyclopropylsulfonylphenyl)-8-methyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide?
The InChIKey is NPOPXOBRQAOSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O3S/c1-16-22(28(34)31-19-8-10-33(2)11-9-19)14-23(25-24-13-18(29)15-30-27(24)32-26(16)25)17-4-3-5-21(12-17)37(35,36)20-6-7-20/h3-5,12-15,19-20H,6-11H2,1-2H3,(H,30,32)(H,31,34).
What are the key properties of 3-chloro-5-(3-cyclopropylsulfonylphenyl)-8-methyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide?
3-chloro-5-(3-cyclopropylsulfonylphenyl)-8-methyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide has a molecular weight of 537.09 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(3-cyclopropylsulfonylphenyl)-8-methyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide is sourced from PubChem (CID 25017783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).